#!/bin/bash

ulimit -s 1900000

NEGFC=/usr/local/src/Conductancia/NEGFC_siesta

for gamma in 1.0 1.2 1.4 1.6 1.8 2.0 2.2 2.4 2.6 2.8 3.0 3.2 3.4 3.6 3.8 4.0 4.2 4.4 4.6 4.8 5.0;do
workdir=gamma-"$gamma"
mkdir $workdir
cp coords.xyz  HH S $workdir
sed 's/$gamma/'$gamma'/g' input.fdf > $workdir/input.fdf
cd $workdir
echo 'running NEGFC' $gamma
$NEGFC/principal -> NEGFC.log
cd ..
done

echo 'Done!!!'


